N-(2,6-dimethoxypyridin-3-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 505140
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(c(NC(=O)c2ccc(CN3CC(=O)NCC3)cc2)ccc1OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)c1ccc(cc1)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H22N4O4/c1-26-17-8-7-15(19(22-17)27-2)21-18(25)14-5-3-13(4-6-14)11-23-10-9-20-16(24)12-23/h3-8H,9-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: ACFWMEPLARJOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.0294895
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.79788864
• LogD (pH = 7.4): 1.3701814
• Log P: 1.3856193
• 摩尔折射率: 102.3652 cm^3
• 极化性: 38.322 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.63
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6